AIMC Topic: Liquid Chromatography-Mass Spectrometry
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LC-MS/MS metabolomics unravels the resistant phenotype of carbapenemase-producing Enterobacterales.
Metabolomics : Official journal of the Metabolomic Society
Aug 12, 2025
INTRODUCTION: The degree of antimicrobial resistance demonstrated by carbapenemase-producing Enterobacterales (CPE) represents a growing public health challenge. Conventional methods for detecting CPE involve culture-based techniques with lengthy inc...
Computationally unmasking each fatty acyl C=C position in complex lipids by routine LC-MS/MS lipidomics.
Nature communications
Aug 11, 2025
Identifying carbon-carbon double bond (C=C) positions in complex lipids is essential for elucidating physiological and pathological processes. Currently, this is impossible in high-throughput analyses of native lipids without specialized instrumentat...
Machine Learning-Based Retention Time Prediction Tool for Routine LC-MS Data Analysis.
Journal of chemical information and modeling
Jul 16, 2025
Accurate retention time () prediction models can significantly improve liquid chromatography-mass spectrometry (LC-MS) data analysis widely used in chemical synthesis. As hundreds of thousands of syntheses are performed annually at Enamine, a large a...
MAMSI: Integration of Multiassay Liquid Chromatography-Mass Spectrometry Metabolomics Data Using Multiview Machine Learning.
Analytical chemistry
Jul 10, 2025
Liquid chromatography-mass spectrometry (LC-MS) is a commonly used analytical technique in untargeted metabolomics. However, the diverse chemical and physical properties of metabolites often require the use of several different analytical assays for ...
Robust Multiclass Feature Selection for the Authentication of Honey Botanical Origin via Nontargeted LC-MS Analysis.
Analytical chemistry
Jun 11, 2025
Honey is one of the most frequently frauded foods due to the high market price of certain kinds of monofloral honey. Traditional authentication methods involving pollen or targeted analysis have limitations that can be manipulated by fraudsters. Nont...
Bioanalysis of antihypertensive drugs by LC-MS: a fleeting look at the regulatory guidelines and artificial intelligence.
Bioanalysis
Apr 21, 2025
Hypertension is a multifaceted cardiovascular disease, a significant risk factor for stroke, heart attack, heart failure, and renal damage. An essential phase in the drug development process is the exploration of effective bioanalytical approaches to...
IodoFinder: Machine Learning-Guided Recognition of Iodinated Chemicals in Nontargeted LC-MS/MS Analysis.
Environmental science & technology
Feb 27, 2025
Iodinated disinfection byproducts (I-DBPs) pose significant health concerns due to their high toxicity. Current approaches to recognize unknown I-DBPs in mass spectrometry (MS) analysis rely on negative ionization mode, in which the characteristic I ...
Serum Metabolomics Profiling Coupled with Machine Learning Identifies Potential Diagnostic and Prognostic Candidate Markers in Meningioma Using Raman Spectroscopy, ATR-FTIR, and LC-MS/MS.
Journal of proteome research
Feb 25, 2025
Meningioma, the most prevalent brain tumor, poses significant challenges due to its unclear transition from low-grade to aggressive forms, with limited knowledge about grade-specific markers. We have utilized vibrational spectroscopic techniques such...
Meningioma
Meningeal Neoplasms
Chromatography, Liquid
Liquid Chromatography-Mass Spectrometry
Tandem Mass Spectrometry
Machine Learning
Spectrum Analysis, Raman
Prognosis
Spectroscopy, Fourier Transform Infrared
Female
Metabolomics
Male
Humans
Aged
Middle Aged
Adult
Case-Control Studies
Biomarkers, Tumor
Machine Learning-Based Bioactivity Classification of Natural Products Using LC-MS/MS Metabolomics.
Journal of natural products
Feb 7, 2025
The rediscovery of known drug classes represents a major challenge in natural products drug discovery. Compound rediscovery inhibits the ability of researchers to explore novel natural products and wastes significant amounts of time and resources. Th...
QuanFormer: A Transformer-Based Precise Peak Detection and Quantification Tool in LC-MS-Based Metabolomics.
Analytical chemistry
Jan 27, 2025
In metabolomic analysis based on liquid chromatography coupled with mass spectrometry, detecting and quantifying intricate objects is a massive job. Current peak picking methods still cause high rates of incorrectly picked peaks to influence the reli...
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